[(2S,4aR,6S,7R,8S,8aS)-6-[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-6-(3-azidopropoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate

C132H132N4O28 — CID 23659542

IUPAC[(2S,4aR,6S,7R,8S,8aS)-6-[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-6-(3-azidopropoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
SMILESC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@@H]4CO[C@H](c5ccccc5)O[C@@H]4[C@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)[C@@H](COCc3ccccc3)O[C@@H](O[C@H]3[C@@H](OCc4ccccc4)[C@@H](COCc4ccccc4)O[C@@H](O[C@H]4[C@H](OCc5ccccc5)[C@@H](OCc5ccccc5)[C@H](OCCCN=[N+]=[N-])O[C@@H]4COCc4ccccc4)[C@@H]3OCc3ccccc3)[C@@H]2N2C(=O)c3ccccc3C2=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C132H132N4O28/c1-88-109(145-77-92-50-21-5-22-51-92)115(147-79-94-54-25-7-26-55-94)120(150-82-97-60-31-10-32-61-97)130(153-88)163-114-108(136-123(137)102-70-41-42-71-103(102)124(136)138)128(154-105(85-142-75-90-46-17-3-18-47-90)111(114)161-132-122(159-126(140)100-66-37-13-38-67-100)118(158-125(139)99-64-35-12-36-65-99)113-107(157-132)87-152-127(160-113)101-68-39-14-40-69-101)164-117-110(146-78-93-52-23-6-24-53-93)104(84-141-74-89-44-15-2-16-45-89)156-131(121(117)151-83-98-62-33-11-34-63-98)162-112-106(86-143-76-91-48-19-4-20-49-91)155-129(144-73-43-72-134-135-133)119(149-81-96-58-29-9-30-59-96)116(112)148-80-95-56-27-8-28-57-95/h2-42,44-71,88,104-122,127-132H,43,72-87H2,1H3/t88-,104+,105+,106+,107+,108+,109+,110-,111+,112+,113-,114+,115+,116-,117-,118-,119+,120-,121+,122+,127-,128-,129+,130-,131-,132-/m0/s1
InChIKeyJXVVIRPANYPZFA-JXJDESBCSA-N
MW2222.51 g/mol
LogP20.87
Rot. Bonds52

About [(2S,4aR,6S,7R,8S,8aS)-6-[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-6-(3-azidopropoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate

[(2S,4aR,6S,7R,8S,8aS)-6-[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-6-(3-azidopropoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate (PubChem CID 23659542) has the molecular formula C132H132N4O28 and a molecular weight of 2222.51 g/mol. Its IUPAC name is [(2S,4aR,6S,7R,8S,8aS)-6-[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-6-(3-azidopropoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate.

Molecular Properties

Compound Name[(2S,4aR,6S,7R,8S,8aS)-6-[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-6-(3-azidopropoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
PubChem CID23659542
Molecular FormulaC132H132N4O28
Molecular Weight2222.51 g/mol
Exact Mass2220.90
IUPAC Name[(2S,4aR,6S,7R,8S,8aS)-6-[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-6-(3-azidopropoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
SMILESC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@@H]4CO[C@H](c5ccccc5)O[C@@H]4[C@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)[C@@H](COCc3ccccc3)O[C@@H](O[C@H]3[C@@H](OCc4ccccc4)[C@@H](COCc4ccccc4)O[C@@H](O[C@H]4[C@H](OCc5ccccc5)[C@@H](OCc5ccccc5)[C@H](OCCCN=[N+]=[N-])O[C@@H]4COCc4ccccc4)[C@@H]3OCc3ccccc3)[C@@H]2N2C(=O)c3ccccc3C2=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C132H132N4O28/c1-88-109(145-77-92-50-21-5-22-51-92)115(147-79-94-54-25-7-26-55-94)120(150-82-97-60-31-10-32-61-97)130(153-88)163-114-108(136-123(137)102-70-41-42-71-103(102)124(136)138)128(154-105(85-142-75-90-46-17-3-18-47-90)111(114)161-132-122(159-126(140)100-66-37-13-38-67-100)118(158-125(139)99-64-35-12-36-65-99)113-107(157-132)87-152-127(160-113)101-68-39-14-40-69-101)164-117-110(146-78-93-52-23-6-24-53-93)104(84-141-74-89-44-15-2-16-45-89)156-131(121(117)151-83-98-62-33-11-34-63-98)162-112-106(86-143-76-91-48-19-4-20-49-91)155-129(144-73-43-72-134-135-133)119(149-81-96-58-29-9-30-59-96)116(112)148-80-95-56-27-8-28-57-95/h2-42,44-71,88,104-122,127-132H,43,72-87H2,1H3/t88-,104+,105+,106+,107+,108+,109+,110-,111+,112+,113-,114+,115+,116-,117-,118-,119+,120-,121+,122+,127-,128-,129+,130-,131-,132-/m0/s1
InChIKeyJXVVIRPANYPZFA-JXJDESBCSA-N
XLogP20.87
TPSA341.80 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds52
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002222.51
LogP ≤ 520.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [(2S,4aR,6S,7R,8S,8aS)-6-[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-6-(3-azidopropoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate with MolForge

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Related Compounds

[(4aR,6S,7R,8S,8aS)-7-acetyloxy-6-[(2R,3S,4R,5R,6R)-6-[2-(2-azidoethoxy)ethoxy]-5-(1,3-dioxoisoindol-2-yl)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 100922794
[6-[6-[2-[6-[3-[benzyl(phenylmethoxycarbonyl)amino]propoxy]-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 177437233
[(4aR,6S,7R,8S,8aS)-6-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-6-[3-(phenylmethoxycarbonylamino)propoxy]-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 177489217
[6-[6-(2-azidoethoxy)-5-benzoyloxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 160614216
[(2R,4aR,6S,7S,8S,8aR)-7-acetyloxy-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-azido-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 10964320
[(4aR,6S,7R,8S,8aS)-7-acetyloxy-6-[(2R,3S,4R,5R,6R)-6-[2-(2-azidoethoxy)ethoxy]-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 100922789
2-[(2R,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(6-azidohexoxy)-4-hydroxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
CID 102171626
[(2R,3R,4R,5R,6R)-2-[[(4aR,6S,7R,8R,8aR)-7-(1,3-dioxoisoindol-2-yl)-6-[(2R,3R,4S,5R,6R)-6-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl] benzoate
CID 102414199
[(4aR,6R,7S,8S,8aS)-8-acetylsulfanyl-6-[(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-methoxy-6-(phenylmethoxymethyl)-5-[(2S,3S,4R,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-4-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 101493938
[(2S,3R,4S,5R,6R)-5-[(2S,3S,4S,5R,6R)-5-[[(2R,4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-[(2R,3R,4S,5S,6S)-6-[(2R,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5S,6S)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 71761998
[(2R,3S,4S,5R,6R)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 10866044
[(2R,4S,5R)-2-[(2R,4S,5R)-2-[[(6S,8S,8aR)-6-[(2R,4S,5S)-2-[(2S,4S,5S)-2-(5-azidopentoxy)-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-7-butoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dibutoxy-6-ethyloxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] benzoate
CID 163817071

Frequently Asked Questions

What is the IUPAC name of [(2S,4aR,6S,7R,8S,8aS)-6-[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-6-(3-azidopropoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate?
The IUPAC name of [(2S,4aR,6S,7R,8S,8aS)-6-[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-6-(3-azidopropoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate (CID 23659542) is [(2S,4aR,6S,7R,8S,8aS)-6-[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-6-(3-azidopropoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate.
What is the SMILES notation for [(2S,4aR,6S,7R,8S,8aS)-6-[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-6-(3-azidopropoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate?
The canonical SMILES for [(2S,4aR,6S,7R,8S,8aS)-6-[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-6-(3-azidopropoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate is C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@@H]4CO[C@H](c5ccccc5)O[C@@H]4[C@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)[C@@H](COCc3ccccc3)O[C@@H](O[C@H]3[C@@H](OCc4ccccc4)[C@@H](COCc4ccccc4)O[C@@H](O[C@H]4[C@H](OCc5ccccc5)[C@@H](OCc5ccccc5)[C@H](OCCCN=[N+]=[N-])O[C@@H]4COCc4ccccc4)[C@@H]3OCc3ccccc3)[C@@H]2N2C(=O)c3ccccc3C2=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(2S,4aR,6S,7R,8S,8aS)-6-[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-6-(3-azidopropoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate?
The InChIKey is JXVVIRPANYPZFA-JXJDESBCSA-N. The full InChI is InChI=1S/C132H132N4O28/c1-88-109(145-77-92-50-21-5-22-51-92)115(147-79-94-54-25-7-26-55-94)120(150-82-97-60-31-10-32-61-97)130(153-88)163-114-108(136-123(137)102-70-41-42-71-103(102)124(136)138)128(154-105(85-142-75-90-46-17-3-18-47-90)111(114)161-132-122(159-126(140)100-66-37-13-38-67-100)118(158-125(139)99-64-35-12-36-65-99)113-107(157-132)87-152-127(160-113)101-68-39-14-40-69-101)164-117-110(146-78-93-52-23-6-24-53-93)104(84-141-74-89-44-15-2-16-45-89)156-131(121(117)151-83-98-62-33-11-34-63-98)162-112-106(86-143-76-91-48-19-4-20-49-91)155-129(144-73-43-72-134-135-133)119(149-81-96-58-29-9-30-59-96)116(112)148-80-95-56-27-8-28-57-95/h2-42,44-71,88,104-122,127-132H,43,72-87H2,1H3/t88-,104+,105+,106+,107+,108+,109+,110-,111+,112+,113-,114+,115+,116-,117-,118-,119+,120-,121+,122+,127-,128-,129+,130-,131-,132-/m0/s1.
What are the key properties of [(2S,4aR,6S,7R,8S,8aS)-6-[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-6-(3-azidopropoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate?
[(2S,4aR,6S,7R,8S,8aS)-6-[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-6-(3-azidopropoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate has a molecular weight of 2222.51 g/mol, XLogP of 20.87, 52 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4aR,6S,7R,8S,8aS)-6-[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-6-(3-azidopropoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate is sourced from PubChem (CID 23659542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).